5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile

C31H30N4O3S — CID 16646575

IUPAC5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C31H30N4O3S/c32-21-29-31(34-17-14-24(15-18-34)20-23-6-2-1-3-7-23)38-30(33-29)26-10-12-28(13-11-26)39(36,37)35-19-16-25-8-4-5-9-27(25)22-35/h1-13,24H,14-20,22H2
InChIKeyUDCYTUUNQDAYEZ-UHFFFAOYSA-N
MW538.67 g/mol
LogP5.42
Rot. Bonds6

About 5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile

5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 16646575) has the molecular formula C31H30N4O3S and a molecular weight of 538.67 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
PubChem CID16646575
Molecular FormulaC31H30N4O3S
Molecular Weight538.67 g/mol
Exact Mass538.20
IUPAC Name5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C31H30N4O3S/c32-21-29-31(34-17-14-24(15-18-34)20-23-6-2-1-3-7-23)38-30(33-29)26-10-12-28(13-11-26)39(36,37)35-19-16-25-8-4-5-9-27(25)22-35/h1-13,24H,14-20,22H2
InChIKeyUDCYTUUNQDAYEZ-UHFFFAOYSA-N
XLogP5.42
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile (CID 16646575) is 5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is UDCYTUUNQDAYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3S/c32-21-29-31(34-17-14-24(15-18-34)20-23-6-2-1-3-7-23)38-30(33-29)26-10-12-28(13-11-26)39(36,37)35-19-16-25-8-4-5-9-27(25)22-35/h1-13,24H,14-20,22H2.
What are the key properties of 5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile?
5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 538.67 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16646575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).